The effects Ni /Pt functionalized on the electrical behavior of the (6,0) zigzag GaNNTs: A NMR study

In this research the effects of Ni and Pt atoms functionalized on the structural, electrical and optical behaviour of the (6,0) zigzag Gallium nitride nanotube (GaNNTs) are investigated by using density functional theory at the B3LYP/lanl2dz level of theory. At the first step, the structures of GaNNTs Ni(Ga), GaNNTs Ni(N), GaNNTs Pt(Ga) and GaNNTs Pt(N) are optimized, and then the structural, quantum and nuclear magnetic resonance parameters of system are calculated by using above level of theory. The chemical shielding tensors in principal axes system (PAS) are converted to measurable NMR parameters, chemical shielding isotropic (CSI) and chemical shielding anisotropic (CSA) by Eqs 1and 2[1-3].The calculated results demonstrate that with functionalizing Ni and Pt atoms on the surface of Ga and N atoms of nanotube the structural, electrical and optical parameters of nanotube alter significantly from original state. On the other hand with functionalizing Ni and Pt atoms the CSI values of Ga and N atoms increased significantly from original values , an so the electron charges around nanotube increased due to donor electron effect of Ni and Pt atoms. This result confirms that the activity and conductivity of nanotube increase. The quantum parameters such global hardness and gap energy of system decrease. The calculated results confirm that the Ni Pt functionalized GaNNTs can be used as electrical detector and sensor.